3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C13H17N5O2S — CID 62057994

IUPAC3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCCn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-2-5-18-12(20)16-17-13(18)21-7-9-4-3-8(11(15)19)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H2,15,19)(H,16,20)
InChIKeyDCUMWQYHHPNCJK-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.95
Rot. Bonds6

About 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 62057994) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID62057994
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCCn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-2-5-18-12(20)16-17-13(18)21-7-9-4-3-8(11(15)19)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H2,15,19)(H,16,20)
InChIKeyDCUMWQYHHPNCJK-UHFFFAOYSA-N
XLogP0.95
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 62057994) is 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CCCn1c(SCc2ccc(C(N)=O)cc2N)n[nH]c1=O.
What is the InChIKey of 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is DCUMWQYHHPNCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-5-18-12(20)16-17-13(18)21-7-9-4-3-8(11(15)19)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H2,15,19)(H,16,20).
What are the key properties of 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 307.38 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 62057994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).